#------------------------------------------------------------------------------
#$Date: 2023-02-06 10:53:36 +0200 (Mon, 06 Feb 2023) $
#$Revision: 280782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106683.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106683
loop_
_publ_author_name
'Shao, HaiFeng'
'Hou, YanJun'
_publ_section_title
;
 The crystal structure of
 bis(2-(2,2,2-trifluoroacetyl)-3,4-dihydronaphthalen-1-olato-κ2O,O′)copper(II),
 C24H16CuF6O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              801
_journal_page_last               802
_journal_paper_doi               10.1515/ncrs-2017-0050
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C24 H16 Cu F6 O4'
_chemical_formula_sum            'C24 H16 Cu F6 O4'
_chemical_formula_weight         545.91
_chemical_name_systematic
; 
Cu[2-(2,2,2-trifluoroacetyl)-3,4-dihydronaphthalen-1(2H)-one]2
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.668(10)
_cell_angle_beta                 77.063(9)
_cell_angle_gamma                86.847(9)
_cell_formula_units_Z            1
_cell_length_a                   6.5651(7)
_cell_length_b                   9.4145(10)
_cell_length_c                   9.5014(11)
_cell_measurement_reflns_used    839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0489
_cell_measurement_theta_min      3.1788
_cell_volume                     532.91(11)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3749
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         3882
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             275
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.2061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                1853
_reflns_number_total             2280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0050_suppl.cif
_cod_data_source_block           szhzh
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        532.91(10)
_cod_database_code               8106683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.5000 0.5000 0.0382(3) Uani 1 2 d S . .
F1 F 0.9004(6) 1.0404(3) 0.1481(4) 0.0977(12) Uani 1 1 d . . .
F2 F 0.7123(5) 1.0129(3) 0.3704(5) 0.0925(11) Uani 1 1 d . . .
F3 F 1.0411(5) 0.9937(3) 0.3385(4) 0.0869(11) Uani 1 1 d . . .
O1 O 0.7899(4) 0.4722(3) 0.4032(3) 0.0406(6) Uani 1 1 d . . .
O2 O 0.9917(4) 0.7148(3) 0.4069(3) 0.0426(7) Uani 1 1 d . . .
C1 C 0.4939(7) 0.3588(5) 0.3087(5) 0.0468(10) Uani 1 1 d . . .
H1 H 0.5736 0.2916 0.3722 0.056 Uiso 1 1 calc R . .
C2 C 0.3482(7) 0.3024(5) 0.2576(5) 0.0563(12) Uani 1 1 d . . .
H2 H 0.3296 0.1977 0.2857 0.068 Uiso 1 1 calc R . .
C3 C 0.2292(7) 0.4031(6) 0.1637(6) 0.0611(13) Uani 1 1 d . . .
H3 H 0.1284 0.3659 0.1300 0.073 Uiso 1 1 calc R . .
C4 C 0.2597(7) 0.5574(6) 0.1204(6) 0.0578(12) Uani 1 1 d . . .
H4 H 0.1796 0.6236 0.0565 0.069 Uiso 1 1 calc R . .
C5 C 0.4066(6) 0.6170(5) 0.1694(5) 0.0441(10) Uani 1 1 d . . .
C6 C 0.5241(6) 0.5156(4) 0.2668(4) 0.0363(8) Uani 1 1 d . . .
C7 C 0.6794(5) 0.5728(4) 0.3259(4) 0.0350(8) Uani 1 1 d . . .
C8 C 0.6950(6) 0.7318(4) 0.2960(5) 0.0431(9) Uani 1 1 d . . .
C9 C 0.5131(8) 0.8283(5) 0.2372(6) 0.0625(13) Uani 1 1 d . . .
H9A H 0.3959 0.8157 0.3240 0.075 Uiso 1 1 calc R . .
H9B H 0.5566 0.9351 0.1923 0.075 Uiso 1 1 calc R . .
C10 C 0.4456(7) 0.7846(5) 0.1211(6) 0.0586(12) Uani 1 1 d . . .
H10A H 0.5521 0.8185 0.0258 0.070 Uiso 1 1 calc R . .
H10B H 0.3184 0.8370 0.0996 0.070 Uiso 1 1 calc R . .
C11 C 0.8542(6) 0.7872(4) 0.3359(5) 0.0388(9) Uani 1 1 d . . .
C12 C 0.8781(7) 0.9602(5) 0.2964(6) 0.0540(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cu1 O2 180.0 2_766 .
O2 Cu1 O1 91.60(10) 2_766 2_766
O2 Cu1 O1 88.40(11) . 2_766
O2 Cu1 O1 88.40(10) 2_766 .
O2 Cu1 O1 91.60(10) . .
O1 Cu1 O1 180.0 2_766 .
C7 O1 Cu1 128.3(2) . .
C11 O2 Cu1 125.5(2) . .
C2 C1 C6 120.9(4) . .
C2 C1 H1 119.5 . .
C6 C1 H1 119.5 . .
C1 C2 C3 119.3(4) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 120.1(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 121.6(4) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C4 C5 C6 118.4(4) . .
C4 C5 C10 122.6(4) . .
C6 C5 C10 119.1(3) . .
C1 C6 C5 119.6(3) . .
C1 C6 C7 119.7(3) . .
C5 C6 C7 120.7(4) . .
O1 C7 C8 124.6(3) . .
O1 C7 C6 115.8(3) . .
C8 C7 C6 119.6(3) . .
C11 C8 C7 119.5(3) . .
C11 C8 C9 123.9(4) . .
C7 C8 C9 116.2(3) . .
C10 C9 C8 112.0(4) . .
C10 C9 H9A 109.2 . .
C8 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
C8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C9 C10 C5 113.7(4) . .
C9 C10 H10A 108.8 . .
C5 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
C5 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
O2 C11 C8 129.1(3) . .
O2 C11 C12 111.2(3) . .
C8 C11 C12 119.7(3) . .
F1 C12 F3 106.8(4) . .
F1 C12 F2 107.0(4) . .
F3 C12 F2 106.4(4) . .
F1 C12 C11 113.3(4) . .
F3 C12 C11 111.7(3) . .
F2 C12 C11 111.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.893(3) 2_766
Cu1 O2 1.893(3) .
Cu1 O1 1.898(2) 2_766
Cu1 O1 1.898(2) .
F1 C12 1.313(5) .
F2 C12 1.333(6) .
F3 C12 1.313(5) .
O1 C7 1.272(4) .
O2 C11 1.267(4) .
C1 C2 1.373(5) .
C1 C6 1.395(5) .
C1 H1 0.9300 .
C2 C3 1.386(7) .
C2 H2 0.9300 .
C3 C4 1.371(7) .
C3 H3 0.9300 .
C4 C5 1.383(5) .
C4 H4 0.9300 .
C5 C6 1.400(5) .
C5 C10 1.493(6) .
C6 C7 1.477(5) .
C7 C8 1.424(5) .
C8 C11 1.374(5) .
C8 C9 1.541(5) .
C9 C10 1.467(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.542(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 Cu1 O1 C7 171.8(3) 2_766 . . .
O2 Cu1 O1 C7 -8.2(3) . . . .
O1 Cu1 O1 C7 138(62) 2_766 . . .
O2 Cu1 O2 C11 10(25) 2_766 . . .
O1 Cu1 O2 C11 -168.8(3) 2_766 . . .
O1 Cu1 O2 C11 11.2(3) . . . .
C6 C1 C2 C3 -0.3(7) . . . .
C1 C2 C3 C4 1.1(8) . . . .
C2 C3 C4 C5 -0.6(7) . . . .
C3 C4 C5 C6 -0.6(7) . . . .
C3 C4 C5 C10 178.7(4) . . . .
C2 C1 C6 C5 -0.9(6) . . . .
C2 C1 C6 C7 178.9(4) . . . .
C4 C5 C6 C1 1.4(6) . . . .
C10 C5 C6 C1 -177.9(4) . . . .
C4 C5 C6 C7 -178.4(4) . . . .
C10 C5 C6 C7 2.2(6) . . . .
Cu1 O1 C7 C8 0.4(6) . . . .
Cu1 O1 C7 C6 -178.8(2) . . . .
C1 C6 C7 O1 5.6(5) . . . .
C5 C6 C7 O1 -174.6(3) . . . .
C1 C6 C7 C8 -173.6(4) . . . .
C5 C6 C7 C8 6.2(6) . . . .
O1 C7 C8 C11 8.0(6) . . . .
C6 C7 C8 C11 -172.8(3) . . . .
O1 C7 C8 C9 -165.0(4) . . . .
C6 C7 C8 C9 14.1(6) . . . .
C11 C8 C9 C10 145.1(4) . . . .
C7 C8 C9 C10 -42.2(6) . . . .
C8 C9 C10 C5 49.9(6) . . . .
C4 C5 C10 C9 149.4(4) . . . .
C6 C5 C10 C9 -31.3(6) . . . .
Cu1 O2 C11 C8 -7.0(6) . . . .
Cu1 O2 C11 C12 171.6(3) . . . .
C7 C8 C11 O2 -4.5(7) . . . .
C9 C8 C11 O2 168.0(4) . . . .
C7 C8 C11 C12 177.0(4) . . . .
C9 C8 C11 C12 -10.6(6) . . . .
O2 C11 C12 F1 123.7(4) . . . .
C8 C11 C12 F1 -57.5(6) . . . .
O2 C11 C12 F3 3.1(5) . . . .
C8 C11 C12 F3 -178.1(4) . . . .
O2 C11 C12 F2 -115.6(4) . . . .
C8 C11 C12 F2 63.1(5) . . . .
